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XtalPi*’s Drug R&D Enhanced by Intel® oneAPI Tools

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XtalPi*, an AI and robotics powered company, has its own C++ application called Ilum designed for crystal structure comparisons. It assists their crystal structure prediction (CSP) process that forms the basis of drug R&D and enhances research efficiency.

 XtalPi achieved significant performance improvement in collaboration with Intel, accelerating the online version of the Ilum application by 2.32x using Intel® oneAPI tools[1] as mentioned in a recent success story. The enhancement expedites execution and provides several other benefits to their drug R&D customers. Also, a better utilization of underlying hardware’s potential with optimized Ilum algorithm helps boost the return on investment for their R&D project. Various components of the Intel® oneAPI Base Toolkit were leveraged by Xtalpi:


Check out the complete success story of XtalPi. 


What’s Next?

Get started with Intel oneAPI DPC++/C++ Compiler, Intel VTune Profiler, oneMKL and Intel IPP today! Below are some additional resources to dive deeper into these tools.

We also encourage you to learn about other AI, HPC and Rendering tools in Intel’s oneAPI-powered software portfolio.


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[1] See the “Conclusion” section of the original article here.
[2] See the “Optimization with Intel® oneAPI DPC++/C++ Compiler” section of the original article here.
[3] See the “Performance Optimization Using Intel® oneMKL” section of the original article here.
[4] See the “Performance Optimization Using Intel® IPP” section of the original article here.

Performance varies by use, configuration, and other factors. Learn more at

About the Author
Technical Software Product Marketing Engineer, Intel